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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C*V	¹Σ

	hartrees
Energy at 0K	-488.863262
Energy at 298.15K	-488.863802
HF Energy	-488.863262
Nuclear repulsion energy	78.011909

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3661	3627	408.39
2	A'	2124	2105	401.59
3	A'	802	795	7.89
4	A'	505	501	3.57
5	A'	336	333	335.35
6	A"	513	509	0.02

Atom	x (Å)	y (Å)
N1	-0.059	1.718
C2	0.000	0.521
S3	0.002	-1.111
H4	0.389	2.623

	N1	C2	S3	H4
N1		1.1987	2.8303	1.0095
C2	1.1987		1.6325	2.1372
S3	2.8303	1.6325		3.7540
H4	1.0095	2.1372	3.7540

All results from a given calculation for HNCS (Isothiocyanic acid)

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C*V)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-488.862899
Energy at 298.15K
HF Energy	-488.862899
Nuclear repulsion energy	78.020704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3762	3728	643.15
2	Σ	2164	2145	395.59
3	Σ	795	787	16.72
4	Π	519	515	0.00
4	Π	519	515	0.00
5	Π	218i	216i	216.46
5	Π	218i	216i	216.46

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.713
C2	0.000	0.000	-0.522
S3	0.000	0.000	1.115
H4	0.000	0.000	-2.714

	N1	C2	S3	H4
N1		1.1905	2.8276	1.0012
C2	1.1905		1.6371	2.1918
S3	2.8276	1.6371		3.8288
H4	1.0012	2.1918	3.8288

Number	Element	Mulliken
1	N	-0.699
2	C	0.080
3	S	0.256
4	H	0.363

	x	y	z	Total
	0.938	3.297	0.000	3.428
CHELPG
AIM
ESP

	x	y	z
x	1.807	-0.036	0.000
y	-0.036	8.298	0.000
z	0.000	0.000	1.723

<r²>	63.117
(<r²>)^1/2	7.945